1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine

C16H18FNO2S — CID 64658336

IUPAC1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CS(=O)c2ccccc2F)c1
InChIInChI=1S/C16H18FNO2S/c1-18-10-12-7-8-15(20-2)13(9-12)11-21(19)16-6-4-3-5-14(16)17/h3-9,18H,10-11H2,1-2H3
InChIKeyQIYDFZIBQDOLJT-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.86
Rot. Bonds6

About 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine

1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine (PubChem CID 64658336) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine
PubChem CID64658336
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CS(=O)c2ccccc2F)c1
InChIInChI=1S/C16H18FNO2S/c1-18-10-12-7-8-15(20-2)13(9-12)11-21(19)16-6-4-3-5-14(16)17/h3-9,18H,10-11H2,1-2H3
InChIKeyQIYDFZIBQDOLJT-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
[3-[(2,5-difluorophenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64653492
methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
[5-fluoro-2-[(2-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328070
N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine
CID 64651348
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64648679
3-fluoro-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylaniline
CID 62019120
2-methoxy-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylethanamine
CID 62019469
1-[3-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 102981053
1-fluoro-2-(methoxymethylsulfinyl)benzene
CID 65364545

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine (CID 64658336) is 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CS(=O)c2ccccc2F)c1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
The InChIKey is QIYDFZIBQDOLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-18-10-12-7-8-15(20-2)13(9-12)11-21(19)16-6-4-3-5-14(16)17/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine?
1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine has a molecular weight of 307.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 64658336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).